2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

C29H22FN5O4S — CID 53235235

IUPAC2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H22FN5O4S/c1-16(27-23(18-6-5-7-19(30)14-18)26(36)21-8-3-4-9-22(21)39-27)35-29-24(28(31)32-15-33-29)25(34-35)17-10-12-20(13-11-17)40(2,37)38/h3-16H,1-2H3,(H2,31,32,33)
InChIKeyZKCRTOZPGSGKQG-UHFFFAOYSA-N
MW555.59 g/mol
LogP5.00
Rot. Bonds5

About 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 53235235) has the molecular formula C29H22FN5O4S and a molecular weight of 555.59 g/mol. Its IUPAC name is 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID53235235
Molecular FormulaC29H22FN5O4S
Molecular Weight555.59 g/mol
Exact Mass555.14
IUPAC Name2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILESCC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C29H22FN5O4S/c1-16(27-23(18-6-5-7-19(30)14-18)26(36)21-8-3-4-9-22(21)39-27)35-29-24(28(31)32-15-33-29)25(34-35)17-10-12-20(13-11-17)40(2,37)38/h3-16H,1-2H3,(H2,31,32,33)
InChIKeyZKCRTOZPGSGKQG-UHFFFAOYSA-N
XLogP5.00
TPSA133.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235090
2-[1-[4-amino-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 58269117
2-[1-[4-amino-3-(4-sulfanylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 136593379
3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
CID 53235086
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 74223036
2-[1-[4-amino-3-(4-methoxy-3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466430
2-[1-[4-amino-3-(2,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71466503
2-[1-[4-amino-3-[4-(difluoromethoxy)-3-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 71465752
2-[1-[4-amino-3-(2-morpholin-2-yl-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 175498186
2-[1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one;4-methylbenzenesulfonic acid
CID 89154269

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 53235235) is 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21.
What is the InChIKey of 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is ZKCRTOZPGSGKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN5O4S/c1-16(27-23(18-6-5-7-19(30)14-18)26(36)21-8-3-4-9-22(21)39-27)35-29-24(28(31)32-15-33-29)25(34-35)17-10-12-20(13-11-17)40(2,37)38/h3-16H,1-2H3,(H2,31,32,33).
What are the key properties of 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 555.59 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 53235235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).